disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

C23H14F3N6Na2O6P — CID 78425904

IUPACdisodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESNc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
InChIInChI=1S/C23H16F3N6O6P.2Na/c24-23(25,26)13-2-1-3-14(8-13)32-20-15(21(33)31(22(32)34)11-38-39(35,36)37)10-28-17-6-5-16(30-19(17)20)12-4-7-18(27)29-9-12;;/h1-10H,11H2,(H2,27,29)(H2,35,36,37);;/q;2*+1/p-2
InChIKeyWMJMRWMDJRBMRY-UHFFFAOYSA-L
MW604.35 g/mol
LogP-4.43
Rot. Bonds5

About disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 78425904) has the molecular formula C23H14F3N6Na2O6P and a molecular weight of 604.35 g/mol. Its IUPAC name is disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
PubChem CID78425904
Molecular FormulaC23H14F3N6Na2O6P
Molecular Weight604.35 g/mol
Exact Mass604.05
IUPAC Namedisodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESNc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
InChIInChI=1S/C23H16F3N6O6P.2Na/c24-23(25,26)13-2-1-3-14(8-13)32-20-15(21(33)31(22(32)34)11-38-39(35,36)37)10-28-17-6-5-16(30-19(17)20)12-4-7-18(27)29-9-12;;/h1-10H,11H2,(H2,27,29)(H2,35,36,37);;/q;2*+1/p-2
InChIKeyWMJMRWMDJRBMRY-UHFFFAOYSA-L
XLogP-4.43
TPSA181.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.35
LogP ≤ 5-4.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinamide
CID 46911175
6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-N-ethyl-1,5-naphthyridine-3-carboxamide
CID 156018757
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 163486136
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 134276859
N-quinolin-2-yl-1,5-naphthyridine-3-carboxamide
CID 137637385
N-(5-phenyl-2-pyridinyl)-1,5-naphthyridine-3-carboxamide
CID 137655872
US20250320228, Example 87
CID 169243206
2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-pyridin-2-yl-1,5-naphthyridine-4-carboxamide
CID 169502984
2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-N-pyridin-2-yl-1,5-naphthyridine-4-carboxamide
CID 171035831
US20240368153, Example 10-9
CID 172487093
US20240368153, Example 10-6
CID 172487118
US20240368153, Example 10-5
CID 172487124

Frequently Asked Questions

What is the IUPAC name of disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The IUPAC name of disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 78425904) is disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.
What is the SMILES notation for disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The canonical SMILES for disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is Nc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+].
What is the InChIKey of disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The InChIKey is WMJMRWMDJRBMRY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16F3N6O6P.2Na/c24-23(25,26)13-2-1-3-14(8-13)32-20-15(21(33)31(22(32)34)11-38-39(35,36)37)10-28-17-6-5-16(30-19(17)20)12-4-7-18(27)29-9-12;;/h1-10H,11H2,(H2,27,29)(H2,35,36,37);;/q;2*+1/p-2.
What are the key properties of disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 604.35 g/mol, XLogP of -4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 78425904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).